General Information of the Compound
Compound ID
CP0476493
Compound Name
4-[[benzyl(pyrazin-2-yl)amino]methyl]-7,8-difluoro-1H-quinolin-2-one
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Structure
Formula
C21H16F2N4O
Molecular Weight
378.382
Canonical SMILES
Fc1ccc2c(CN(Cc3ccccc3)c3cnccn3)cc(=O)[nH]c2c1F
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InChI
InChI=1S/C21H16F2N4O/c22-17-7-6-16-15(10-19(28)26-21(16)20(17)23)13-27(18-11-24-8-9-25-18)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,26,28)
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InChIKey
JMKFOXZIQJJWDO-UHFFFAOYSA-N
Physicochemical Property
logP
3.8031
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 25212125
SID: 57553702
ChEMBL ID
CHEMBL1944720
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01406, Nitric oxide synthase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01856, Nitric oxide synthase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 6400 nM
   TI
   LI
   LO
   TS
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13 nM
   TI
   LI
   LO
   TS